Ispinesib MesylateProduct ingredient for Ispinesib
- Name
- Ispinesib Mesylate
- Drug Entry
- Ispinesib
- Accession Number
- DBSALT001998
- Structure
Structure for Ispinesib Mesylate (DBSALT001998)
- Synonyms
- Not Available
- UNII
- R6ZMD4UH3D
- CAS Number
- 514820-03-2
- Weight
- Average: 613.17
Monoisotopic: 612.2173192 - Chemical Formula
- C31H37ClN4O5S
- InChI Key
- MRKSDPIHUJSKRA-HZPIKELBSA-N
- InChI
- InChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
- IUPAC Name
- N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=CC(Cl)=CC=C2C(=O)N1CC1=CC=CC=C1
- External Links
- ChemSpider
- 4953366
- ChEMBL
- CHEMBL2347651
- Predicted Properties
Property Value Source Water Solubility 0.00122 mg/mL ALOGPS logP 4.71 ALOGPS logP 5.53 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 9.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 79 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 151.42 m3·mol-1 Chemaxon Polarizability 56.34 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon